GENERAL INFO
| Title: | Metaflumizone_E_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346601 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.335705 |
| F2 | C24 | 1.339807 |
| F3 | C24 | 1.341366 |
| F4 | C36 | 1.324694 |
| F5 | C36 | 1.335339 |
| F6 | C36 | 1.333220 |
| O7 | C32 | 1.393161 |
| O7 | C36 | 1.337419 |
| O8 | C29 | 1.219050 |
| N9 | N10 | 1.333371 |
| N9 | C14 | 1.275961 |
| N10 | C29 | 1.376426 |
| N10 | H47 | 1.013936 |
| N11 | C28 | 1.392774 |
| N11 | C29 | 1.355856 |
| N11 | H48 | 1.011839 |
| N12 | C35 | 1.152031 |
| C13 | H38 | 1.091256 |
| C13 | C14 | 1.505572 |
| C13 | C16 | 1.508918 |
| C13 | H37 | 1.092094 |
| C14 | C15 | 1.480486 |
| C15 | C17 | 1.398684 |
| C15 | C19 | 1.392878 |
| C16 | C20 | 1.393605 |
| C16 | C21 | 1.392449 |
| C17 | C18 | 1.382312 |
| C17 | H39 | 1.081047 |
| C18 | C24 | 1.497326 |
| C18 | C22 | 1.393622 |
| C19 | C23 | 1.388064 |
| C19 | H40 | 1.081014 |
| C20 | H41 | 1.083088 |
| C20 | C25 | 1.382504 |
| C21 | H42 | 1.082943 |
| C21 | C26 | 1.383253 |
| C22 | C23 | 1.381096 |
| C22 | H43 | 1.082506 |
| C23 | H44 | 1.081612 |
| C25 | C27 | 1.394160 |
| C25 | H45 | 1.081751 |
| C26 | H46 | 1.081747 |
| C26 | C27 | 1.393370 |
| C27 | C35 | 1.425783 |
| C28 | C31 | 1.395159 |
| C28 | C30 | 1.397268 |
| C30 | C33 | 1.381605 |
| C30 | H49 | 1.083621 |
| C31 | C34 | 1.387321 |
| C31 | H50 | 1.077592 |
| C32 | C34 | 1.381443 |
| C32 | C33 | 1.383335 |
| C33 | H51 | 1.082303 |
| C34 | H52 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.04854961Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1892.96958471 | Eh |
| Nuclear Repulsion | 3588.89811016 | Eh |
| Electronic Energy | -5481.86769487 | Eh |
| One Electron Energy | -9730.72487291 | Eh |
| Two Electron Energy | 4248.85717804 | Eh |
| Potential Energy | -3778.73716332 | Eh |
| Kinetic Energy | 1885.76757860 | Eh |
| Virial Ratio | 2.00381914 | |
| Dispersion correction | -0.025042440 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.61710 | 42.50194 | -2.11516 |
| y | 14.55062 | -15.97390 | -1.42328 |
| z | -12.30403 | 9.68701 | -2.61702 |
| μ [Debye] | 9.28658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96958471 | Eh |
| Final Single Point Energy | -1892.99462715 | |
| CPCM Dielectric | -0.04854961 | Eh |
| Nuclear Repulsion | 3588.89811016 | Eh |
| Dispersion correction | -0.025042440 | Eh |
Report data
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